2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-[4-(1H-1,2,4-triazol-5-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C18H16FN7O — CID 154597498

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-[4-(1H-1,2,4-triazol-5-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESNC/C(=C\F)Cn1nc2ccc(-c3ccc(-c4ncn[nH]4)cc3)cn2c1=O
InChIInChI=1S/C18H16FN7O/c19-7-12(8-20)9-26-18(27)25-10-15(5-6-16(25)24-26)13-1-3-14(4-2-13)17-21-11-22-23-17/h1-7,10-11H,8-9,20H2,(H,21,22,23)/b12-7+
InChIKeyIEUFIYKSABGLGC-KPKJPENVSA-N
MW365.37 g/mol
LogP1.76
Rot. Bonds5

About 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-[4-(1H-1,2,4-triazol-5-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-[4-(1H-1,2,4-triazol-5-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 154597498) has the molecular formula C18H16FN7O and a molecular weight of 365.37 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-[4-(1H-1,2,4-triazol-5-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-[4-(1H-1,2,4-triazol-5-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID154597498
Molecular FormulaC18H16FN7O
Molecular Weight365.37 g/mol
Exact Mass365.14
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-[4-(1H-1,2,4-triazol-5-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESNC/C(=C\F)Cn1nc2ccc(-c3ccc(-c4ncn[nH]4)cc3)cn2c1=O
InChIInChI=1S/C18H16FN7O/c19-7-12(8-20)9-26-18(27)25-10-15(5-6-16(25)24-26)13-1-3-14(4-2-13)17-21-11-22-23-17/h1-7,10-11H,8-9,20H2,(H,21,22,23)/b12-7+
InChIKeyIEUFIYKSABGLGC-KPKJPENVSA-N
XLogP1.76
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-[4-(1H-1,2,4-triazol-5-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

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Related Compounds

1-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-[2-(4-methylphenyl)ethyl]urea
CID 31259185
1-[(2-phenylcyclopropyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea
CID 71931004
2-(2,2-dimethylpropyl)-7-[3-fluoro-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 52933220
N-(4-(4H-1,2,4-triazol-3-yl)phenethyl)-2,2,2-trifluoroacetamide
CID 58597313
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]-1,2,4-triazol-3-one
CID 139510603
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-phenyl-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-one
CID 139510813
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]-1,2,4-triazol-3-one
CID 139510839
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[2-fluoro-4-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]-1,2,4-triazol-3-one
CID 139511126
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[6-fluoro-4-phenyl-6-(1H-1,2,4-triazol-5-yl)cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-one
CID 139511422
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195908
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[[5-[4-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 146195928
2-chloro-1-[4-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 147249027

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-[4-(1H-1,2,4-triazol-5-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-[4-(1H-1,2,4-triazol-5-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 154597498) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-[4-(1H-1,2,4-triazol-5-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-[4-(1H-1,2,4-triazol-5-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-[4-(1H-1,2,4-triazol-5-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is NC/C(=C\F)Cn1nc2ccc(-c3ccc(-c4ncn[nH]4)cc3)cn2c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-[4-(1H-1,2,4-triazol-5-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is IEUFIYKSABGLGC-KPKJPENVSA-N. The full InChI is InChI=1S/C18H16FN7O/c19-7-12(8-20)9-26-18(27)25-10-15(5-6-16(25)24-26)13-1-3-14(4-2-13)17-21-11-22-23-17/h1-7,10-11H,8-9,20H2,(H,21,22,23)/b12-7+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-[4-(1H-1,2,4-triazol-5-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-[4-(1H-1,2,4-triazol-5-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 365.37 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-6-[4-(1H-1,2,4-triazol-5-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 154597498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).